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1-Adamantan-1-yl-3-{4-[2-(2-ethoxyethoxy)ethoxy]cyclohexyl}urea
CCOCCOCCOC1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3
InChI=1S/C23H40N2O4/c1-2-27-7-8-28-9-10-29-21-5-3-20(4-6-21)24-22(26)25-23-14-17-11-18(15-23)13-19(12-17)16-23/h17-21H,2-16H2,1H3,(H2,24,25,26)
QFZFOAIFCJUCDP-UHFFFAOYSA-N
CSID:9677204, http://www.chemspider.com/Chemical-Structure.9677204.html (accessed 16:22, May 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.93 (Adapted Stein & Brown method) Melting Pt (deg C): 213.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-010 (Modified Grain method) Subcooled liquid VP: 2.6E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.492 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.369E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -12.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6730 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0581 (months ) Biowin4 (Primary Survey Model) : 3.0756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0756 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2224 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.47E-006 Pa (2.6E-008 mm Hg) Log Koa (Koawin est ): 16.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.865 Octanol/air (Koa) model: 3.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1026 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.409 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.55 Log Koc: 1.782 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.239 (BCF = 173.2) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.966E+010 hours (3.736E+009 days) Half-Life from Model Lake : 9.781E+011 hours (4.075E+010 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.04e-006 2.82 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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